2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium

C13H11O4Y- — CID 134832258

IUPAC2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium
SMILESCC1(C)OC(=O)C(=Cc2cc[c-]cc2)C(=O)O1.[Y]
InChIInChI=1S/C13H11O4.Y/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9;/h4-8H,1-2H3;/q-1;
InChIKeyKNKSHICDWBNATC-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.70
Rot. Bonds1

About 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium

2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium (PubChem CID 134832258) has the molecular formula C13H11O4Y- and a molecular weight of 320.13 g/mol. Its IUPAC name is 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium.

Molecular Properties

Compound Name2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium
PubChem CID134832258
Molecular FormulaC13H11O4Y-
Molecular Weight320.13 g/mol
Exact Mass319.97
IUPAC Name2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium
SMILESCC1(C)OC(=O)C(=Cc2cc[c-]cc2)C(=O)O1.[Y]
InChIInChI=1S/C13H11O4.Y/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9;/h4-8H,1-2H3;/q-1;
InChIKeyKNKSHICDWBNATC-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(2-methylpropylidene)-
CID 10899597
2,2-Dimethyl-5-propylidene-1,3-dioxane-4,6-dione
CID 12659536
2,2-Dimethyl-4,6-dioxo-5-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylene-1,3-di-oxane
CID 90700356
5-[4-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 59422632
Methyl 1,5-dioxaspiro[5.6]dodeca-7,9,11-triene-9-carboxylate
CID 92019824
5-(2,6-Ditert-butyltelluropyran-4-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134867598
CID 134971871
CID 134971871
5-[(4-Hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 13954421
5-Butylidene-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14245809
2,2-Dimethyl-5-prop-2-enylidene-1,3-dioxane-4,6-dione
CID 17847980
5-[(E)-3-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)prop-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650820
5-[(2E,4E,6E)-7-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)hepta-2,4,6-trienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 20650824

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium?
The IUPAC name of 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium (CID 134832258) is 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium.
What is the SMILES notation for 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium?
The canonical SMILES for 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium is CC1(C)OC(=O)C(=Cc2cc[c-]cc2)C(=O)O1.[Y].
What is the InChIKey of 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium?
The InChIKey is KNKSHICDWBNATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11O4.Y/c1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9;/h4-8H,1-2H3;/q-1;.
What are the key properties of 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium?
2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium has a molecular weight of 320.13 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(phenylmethylidene)-1,3-dioxane-4,6-dione;yttrium is sourced from PubChem (CID 134832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).